We developed an orthogonal projector augmented wave (OPAW) method, where the OPAW wavefunctions are made orthogonal by a numerically cheap transformation. For validation, we applied OPAW in DFT, and we showed that our OPAW-DFT code reproduces (for a large variety of solids) band gaps from the ABINIT package. A significantly larger grid spacing (smaller kinetic energy cutoff) suffices in OPAW compared to norm-conserving pseudopotentials (NCPP), as shown in the figure. The OPAW framework can be combined with other electronic structure theory methods as it removes the need to invert a large overlap matrix.

Real space orthogonal projector augmented wave method

ACS Spring Meeting 2021

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